N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide

C33H37BN4O10 — CID 169306355

About N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide (PubChem CID 169306355) has the molecular formula C33H37BN4O10 and a molecular weight of 660.49 g/mol. Its IUPAC name is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide
• PubChem CID: 169306355
• Molecular Formula: C33H37BN4O10
• Molecular Weight: 660.49 g/mol
• Exact Mass: 660.26
• IUPAC Name: N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide
• SMILES: CN(C)c1cc(NC(=O)c2ccc3c(c2)B(O)OC3(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C33H37BN4O10/c1-32(2)16-8-7-13(11-18(16)34(47)48-32)31(45)36-19-12-20(37(3)4)15-9-14-10-17-24(38(5)6)27(41)23(30(35)44)29(43)33(17,46)28(42)21(14)26(40)22(15)25(19)39/h7-8,11-12,14,17,24,39-40,43,46-47H,9-10H2,1-6H3,(H2,35,44)(H,36,45)/t14-,17-,24-,33-/m0/s1
• InChIKey: MFEOPOVXPOAOJS-FZAMMYISSA-N
• XLogP: 0.24
• TPSA: 223.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.49
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide?

The IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide (CID 169306355) is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide.

What is the SMILES notation for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide?

The canonical SMILES for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide is CN(C)c1cc(NC(=O)c2ccc3c(c2)B(O)OC3(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide?

The InChIKey is MFEOPOVXPOAOJS-FZAMMYISSA-N. The full InChI is InChI=1S/C33H37BN4O10/c1-32(2)16-8-7-13(11-18(16)34(47)48-32)31(45)36-19-12-20(37(3)4)15-9-14-10-17-24(38(5)6)27(41)23(30(35)44)29(43)33(17,46)28(42)21(14)26(40)22(15)25(19)39/h7-8,11-12,14,17,24,39-40,43,46-47H,9-10H2,1-6H3,(H2,35,44)(H,36,45)/t14-,17-,24-,33-/m0/s1.

What are the key properties of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide?

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide has a molecular weight of 660.49 g/mol, XLogP of 0.24, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 169306355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).